intensity

esta.phononBag.intensity

get_uniq_freq_n_intensity(freq, intensity, data_save=None)

output unique freqency and the corresponding intensity (intensity for degenerate freq's are summed up)

Parameters:

• freq –

  frequencies (contain degeneracies)

• intensity –

  intensities for correspoindign frequencies

Returns:

• u ( array ) –

  uniques frequencies

• ival ( array ) –

  corresponding intensities (ival for degenerate freqs are summed up)

get_freq_intensity_plot_data(filename, sigma=None, num_spread=None)

create gaussians around the IR intensity for each value of IR mode and save the data in separate file or xmgrace file